AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Isoamyl acetate-hydrolyzing esterase 1 homolog

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.

Our library is unique due to several crucial aspects:

  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

Q2TAA2

UPID:

IAH1_HUMAN

Alternative names:

-

Alternative UPACC:

Q2TAA2; B4DMV3

Background:

Isoamyl acetate-hydrolyzing esterase 1 homolog, identified by the accession number Q2TAA2, is classified as a probable lipase. This enzyme plays a pivotal role in the biochemical decomposition of esters into acids and alcohols, a fundamental process in various biological systems. Its specific activity towards isoamyl acetate, a compound known for its fruity aroma, highlights its unique position in biochemical pathways.

Therapeutic significance:

Understanding the role of Isoamyl acetate-hydrolyzing esterase 1 homolog could open doors to potential therapeutic strategies. Its enzymatic function in breaking down ester compounds suggests a broader implication in metabolic processes, which, if harnessed, could lead to novel approaches in treating metabolic disorders.

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